Glycoside
GD128659
Name:
N-[1-(6-{[2-(2-amino-4-hydroxybenzoyloxy)ethyl]sulfanyl}-3,4,5-trihydroxyoxan-2-yl)-2-methoxypropyl]-1-methylpyrrolidine-2-carboximidic acidFormula:
C24H37O9N3SSmiles:
COC(C)C(N=C(O)C1CCCN1C)C1OC(SCCOC(=O)c2ccc(O)cc2N)C(O)C(O)C1OAglycone:
COC(C)CN=C(O)C1CCCN1C.Nc1cc(O)ccc1C(=O)OCCSSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.67 |
| AlogP: | 0.13 | Num_rotatable_bonds: | 10 |
| MolWt: | 543.64 | Num_heavy_atoms: | 37 |
| TPSA: | 187.53 | NumAromaticRings: | 1 |
Unique Aglycone
AD47172
Formula: C10H20O2N2
Smiles:
COC(C)CN=C(O)C1CCCN1C| HBA: | 4 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.9 |
| AlogP: | 1.07 | Num_rotatable_bonds: | 4 |
| MolWt: | 200.28 | Num_heavy_atoms: | 14 |
| TPSA: | 45.06 | NumAromaticRings: | 0 |
AD52115
Formula: C9H11O3NS
Smiles:
Nc1cc(O)ccc1C(=O)OCCS| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.22 |
| AlogP: | 1.06 | Num_rotatable_bonds: | 3 |
| MolWt: | 213.26 | Num_heavy_atoms: | 14 |
| TPSA: | 72.55 | NumAromaticRings: | 1 |
